(2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

C21H27FN4O4S — CID 70645053

IUPAC(2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)O)[C@@H](C)C2)ccc1NS(=O)(=O)c1ccc([C@@H](C)CF)cc1
InChIInChI=1S/C21H27FN4O4S/c1-14(12-22)17-4-6-18(7-5-17)31(29,30)24-19-8-9-20(23-16(19)3)25-10-11-26(21(27)28)15(2)13-25/h4-9,14-15,24H,10-13H2,1-3H3,(H,27,28)/t14-,15-/m0/s1
InChIKeyVFQULTJYWFYHTM-GJZGRUSLSA-N
MW450.54 g/mol
LogP3.45
Rot. Bonds6

About (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 70645053) has the molecular formula C21H27FN4O4S and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID70645053
Molecular FormulaC21H27FN4O4S
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name(2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)O)[C@@H](C)C2)ccc1NS(=O)(=O)c1ccc([C@@H](C)CF)cc1
InChIInChI=1S/C21H27FN4O4S/c1-14(12-22)17-4-6-18(7-5-17)31(29,30)24-19-8-9-20(23-16(19)3)25-10-11-26(21(27)28)15(2)13-25/h4-9,14-15,24H,10-13H2,1-3H3,(H,27,28)/t14-,15-/m0/s1
InChIKeyVFQULTJYWFYHTM-GJZGRUSLSA-N
XLogP3.45
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid (CID 70645053) is (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is Cc1nc(N2CCN(C(=O)O)[C@@H](C)C2)ccc1NS(=O)(=O)c1ccc([C@@H](C)CF)cc1.
What is the InChIKey of (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is VFQULTJYWFYHTM-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27FN4O4S/c1-14(12-22)17-4-6-18(7-5-17)31(29,30)24-19-8-9-20(23-16(19)3)25-10-11-26(21(27)28)15(2)13-25/h4-9,14-15,24H,10-13H2,1-3H3,(H,27,28)/t14-,15-/m0/s1.
What are the key properties of (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 70645053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).